1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

C30H46F3N3O4S — CID 153447139

IUPAC1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC4C(C3)CC(C(F)(F)F)CC4N3CCCS3(=O)=O)CC2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C30H46F3N3O4S/c1-18-17-34(29(38)20-5-3-6-20)28-15-22(8-10-26(28)36(18)19(2)37)21-7-9-25-23(13-21)14-24(30(31,32)33)16-27(25)35-11-4-12-41(35,39)40/h18,20-28H,3-17H2,1-2H3/t18-,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1
InChIKeyLNDHQMANRXNKQP-PHEODMFFSA-N
MW601.78 g/mol
LogP4.81
Rot. Bonds3

About 1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (PubChem CID 153447139) has the molecular formula C30H46F3N3O4S and a molecular weight of 601.78 g/mol. Its IUPAC name is 1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
PubChem CID153447139
Molecular FormulaC30H46F3N3O4S
Molecular Weight601.78 g/mol
Exact Mass601.32
IUPAC Name1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1C2CCC(C3CCC4C(C3)CC(C(F)(F)F)CC4N3CCCS3(=O)=O)CC2N(C(=O)C2CCC2)C[C@@H]1C
InChIInChI=1S/C30H46F3N3O4S/c1-18-17-34(29(38)20-5-3-6-20)28-15-22(8-10-26(28)36(18)19(2)37)21-7-9-25-23(13-21)14-24(30(31,32)33)16-27(25)35-11-4-12-41(35,39)40/h18,20-28H,3-17H2,1-2H3/t18-,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1
InChIKeyLNDHQMANRXNKQP-PHEODMFFSA-N
XLogP4.81
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.78
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone (CID 153447139) is 1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is CC(=O)N1C2CCC(C3CCC4C(C3)CC(C(F)(F)F)CC4N3CCCS3(=O)=O)CC2N(C(=O)C2CCC2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
The InChIKey is LNDHQMANRXNKQP-PHEODMFFSA-N. The full InChI is InChI=1S/C30H46F3N3O4S/c1-18-17-34(29(38)20-5-3-6-20)28-15-22(8-10-26(28)36(18)19(2)37)21-7-9-25-23(13-21)14-24(30(31,32)33)16-27(25)35-11-4-12-41(35,39)40/h18,20-28H,3-17H2,1-2H3/t18-,21?,22?,23?,24?,25?,26?,27?,28?/m0/s1.
What are the key properties of 1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone has a molecular weight of 601.78 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(cyclobutanecarbonyl)-6-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-(trifluoromethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 153447139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).